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Ethyne, chloro-


Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas51.099kcal/molReviewChase, 1998Data last reviewed in December, 1968
Deltafgas54.1 ± 2.4kcal/molReviewManion, 2002estimate based on a diverse set of quantum calculations; DRB
Quantity Value Units Method Reference Comment
gas,1 bar57.837cal/mol*KReviewChase, 1998Data last reviewed in December, 1968

Gas Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 1400.1400. - 6000.
A 12.9074019.04060
B 7.4745700.893643
C -2.915801-0.163453
D 0.4497140.010466
E -0.169825-2.371711
F 46.3743140.56809
G 70.3990974.69089
H 51.1000051.10000
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1968 Data last reviewed in December, 1968

Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafliquid49.4 ± 2.4kcal/molReviewManion, 2002derived from recommended «DELTA»fHgas° and «DELTA»vap

Phase change data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Deltavap4.8 ± 0.2kcal/molReviewManion, 2002extrapolation based on vapor pressure data of Bashford, Emeleus, et al., 1938 plus a correction for non-ideality; DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
5.21223.AStephenson and Malanowski, 1987Based on data from 204. - 238. K.; AC

Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Ethylene, 1,2-dichloro-, (Z)- = Ethyne, chloro- + Hydrogen chloride

By formula: C2H2Cl2 = C2HCl + HCl

Quantity Value Units Method Reference Comment
Deltar2.3kcal/molKinLaursen and Pimentel, 1989gas phase; Photolysis

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C2HCl+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.60 ± 0.02eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.6PEMaier and Thommen, 1984LBLHLM
10.58 ± 0.02PEAllan, Kloster-Jensen, et al., 1977LLK
11.044 ± 0.004SEvans, Scheps, et al., 1973LLK
10.7 ± 0.1EIKloster-Jensen, Pascual, et al., 1970RDSH
10.63PEHaink, Heilbronner, et al., 1970RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CCl+17.2 ± 0.1CHEIKloster-Jensen, Pascual, et al., 1970RDSH
CH+18.7 ± 0.2CClEIKloster-Jensen, Pascual, et al., 1970RDSH
C2Cl+15.8 ± 0.1HPEAllan, Kloster-Jensen, et al., 1977Unpublished result of H. Baumgartel, E. Kloster-Jensen, W. Lohr, J.P. Maier, H. Oertel, and H. Schenk; LLK
C2H+16.24ClPIEland, 1979Unpublished result of S.I.Miller and J.Berkowitz; LLK
C2H+15.8 ± 0.1ClPEAllan, Kloster-Jensen, et al., 1977Unpublished result of H. Baumgartel, E. Kloster-Jensen, W. Lohr, J.P. Maier, H. Oertel, and H. Schenk; LLK
Cl+17.97C2HPIEland, 1979Unpublished result of S.I.Miller and J.Berkowitz; LLK

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 163

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Vibrational and/or electronic energy levels

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Symmetry:   Cinftynu     Symmetry Number sigma = 1


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

«sigma»+ 1 CH str 3340  B 3340 VS gas
«sigma»+ 2 CC str 2110  B 2110 VS gas
«sigma»+ 3 CCl str 756  B 756 VS gas
«pi» 4 CH bend 604  B 604 S gas
«pi» 5 CCCl bend 326  B 326 W gas

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
WWeak
B1~3 cm-1 uncertainty

Gas Chromatography

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101320.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Manion, 2002
Manion, J.A., Evaluated Enthalpies of Formation of the Stable Closed Shell C1 and C2 Chlorinated Hydrocarbons, J. Phys. Chem. Ref. Data, 2002, 31, 1, 123-172, https://doi.org/10.1063/1.1420703 . [all data]

Bashford, Emeleus, et al., 1938
Bashford, L.A.; Emeleus, H.J.; Briscoe, H.V.A., 255. The oxidation of chloroacetylene and bromoacetylene, J. Chem. Soc., 1938, 1358, https://doi.org/10.1039/jr9380001358 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Laursen and Pimentel, 1989
Laursen, S.L.; Pimentel, G.C., Matrix-induced intersystem crossing in the photochemistry of the 1,2-dichloroethenes, J. Phys. Chem., 1989, 93, 2328-2333. [all data]

Maier and Thommen, 1984
Maier, J.P.; Thommen, F., Relaxation dynamics of open-shell cations studied by photoelectron-photon coincidence spectroscopy, Gas Phase Ion Chem., 1984, 3, 357. [all data]

Allan, Kloster-Jensen, et al., 1977
Allan, M.; Kloster-Jensen, E.; Maier, J.P., Emission spectra of Cl-C«equiv»C-H+, Br-C«equiv»C-H+ and I-C«equiv»C-H+ radical cations: A2«PI» --> X.2«PI» band systems and the decay of the A2«PI» states, J. Chem. Soc. Faraday Trans. 2, 1977, 73, 1406. [all data]

Evans, Scheps, et al., 1973
Evans, K.; Scheps, R.; Rice, S.A.; Heller, D., Primary photochemical and photophysical processes in chloro- and bromo-acetylene, J. Chem. Soc. Faraday Trans. 2, 1973, 69, 856. [all data]

Kloster-Jensen, Pascual, et al., 1970
Kloster-Jensen, E.; Pascual, C.; Vogt, J., Mass spectrometric studies of mono- and di-haloacetylenes,, Helv. Chim. Acta, 1970, 53, 2109. [all data]

Haink, Heilbronner, et al., 1970
Haink, H.J.; Heilbronner, E.; Hornung, V.; KlosterJensen, E., Die Photoelektron-Spektren der Monohalogenacetylene, Helv. Chim. Acta, 1970, 53, 1073. [all data]

Eland, 1979
Eland, J.H.D., Dissociations of state-selected C2H2+, H2S+ and D2S+ ions studied by photoelectron-photoion coincidence spectroscopy, Int. J. Mass Spectrom. Ion Phys., 1979, 31, 161. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]


Notes

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